1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole

C66H90N18O6 — CID 132578977

IUPAC1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole
SMILESCCCCCCn1cc(Oc2cc3c4cc(Oc5cn(CCCCCC)nn5)c(Oc5cn(CCCCCC)nn5)cc4c4cc(Oc5cn(CCCCCC)nn5)c(Oc5cn(CCCCCC)nn5)cc4c3cc2Oc2cn(CCCCCC)nn2)nn1
InChIInChI=1S/C66H90N18O6/c1-7-13-19-25-31-79-43-61(67-73-79)85-55-37-49-50(38-56(55)86-62-44-80(74-68-62)32-26-20-14-8-2)52-40-58(88-64-46-82(76-70-64)34-28-22-16-10-4)60(90-66-48-84(78-72-66)36-30-24-18-12-6)42-54(52)53-41-59(89-65-47-83(77-71-65)35-29-23-17-11-5)57(39-51(49)53)87-63-45-81(75-69-63)33-27-21-15-9-3/h37-48H,7-36H2,1-6H3
InChIKeyDYSVIXFOBKARPQ-UHFFFAOYSA-N
MW1231.57 g/mol
LogP16.93
Rot. Bonds42

About 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole

1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole (PubChem CID 132578977) has the molecular formula C66H90N18O6 and a molecular weight of 1231.57 g/mol. Its IUPAC name is 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole.

Molecular Properties

Compound Name1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole
PubChem CID132578977
Molecular FormulaC66H90N18O6
Molecular Weight1231.57 g/mol
Exact Mass1230.73
IUPAC Name1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole
SMILESCCCCCCn1cc(Oc2cc3c4cc(Oc5cn(CCCCCC)nn5)c(Oc5cn(CCCCCC)nn5)cc4c4cc(Oc5cn(CCCCCC)nn5)c(Oc5cn(CCCCCC)nn5)cc4c3cc2Oc2cn(CCCCCC)nn2)nn1
InChIInChI=1S/C66H90N18O6/c1-7-13-19-25-31-79-43-61(67-73-79)85-55-37-49-50(38-56(55)86-62-44-80(74-68-62)32-26-20-14-8-2)52-40-58(88-64-46-82(76-70-64)34-28-22-16-10-4)60(90-66-48-84(78-72-66)36-30-24-18-12-6)42-54(52)53-41-59(89-65-47-83(77-71-65)35-29-23-17-11-5)57(39-51(49)53)87-63-45-81(75-69-63)33-27-21-15-9-3/h37-48H,7-36H2,1-6H3
InChIKeyDYSVIXFOBKARPQ-UHFFFAOYSA-N
XLogP16.93
TPSA239.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.57
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]-4-[[4-[4-[[1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazole
CID 101496236
2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine
CID 122206739
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
1-hexyltriazole-4-carbaldehyde
CID 66213783
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
CID 62580885
1-hexyl-4-(3-methylbutan-2-yl)triazole
CID 135219454
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
4-(1-bromopropyl)-1-nonyltriazole
CID 113482865
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole?
The IUPAC name of 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole (CID 132578977) is 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole.
What is the SMILES notation for 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole?
The canonical SMILES for 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole is CCCCCCn1cc(Oc2cc3c4cc(Oc5cn(CCCCCC)nn5)c(Oc5cn(CCCCCC)nn5)cc4c4cc(Oc5cn(CCCCCC)nn5)c(Oc5cn(CCCCCC)nn5)cc4c3cc2Oc2cn(CCCCCC)nn2)nn1.
What is the InChIKey of 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole?
The InChIKey is DYSVIXFOBKARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H90N18O6/c1-7-13-19-25-31-79-43-61(67-73-79)85-55-37-49-50(38-56(55)86-62-44-80(74-68-62)32-26-20-14-8-2)52-40-58(88-64-46-82(76-70-64)34-28-22-16-10-4)60(90-66-48-84(78-72-66)36-30-24-18-12-6)42-54(52)53-41-59(89-65-47-83(77-71-65)35-29-23-17-11-5)57(39-51(49)53)87-63-45-81(75-69-63)33-27-21-15-9-3/h37-48H,7-36H2,1-6H3.
What are the key properties of 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole?
1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole has a molecular weight of 1231.57 g/mol, XLogP of 16.93, 42 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole is sourced from PubChem (CID 132578977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).